27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene

C72H69BN2 — CID 168776106

About 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene

27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene (PubChem CID 168776106) has the molecular formula C72H69BN2 and a molecular weight of 973.17 g/mol. Its IUPAC name is 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene
• PubChem CID: 168776106
• Molecular Formula: C72H69BN2
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.56
• IUPAC Name: 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene
• SMILES: CC(C)(C)c1cc(N2c3cc4c(Cc5ccccc5)c5ccccc5c(Cc5ccccc5)c4cc3B3c4c2cc2ccccc2c4-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C72H69BN2/c1-69(2,3)47-31-32-63-59(39-47)60-40-50(72(10,11)12)41-61-66-52-28-20-19-27-46(52)35-65-67(66)73(75(63)68(60)61)62-42-57-55(33-44-23-15-13-16-24-44)53-29-21-22-30-54(53)56(34-45-25-17-14-18-26-45)58(57)43-64(62)74(65)51-37-48(70(4,5)6)36-49(38-51)71(7,8)9/h13-32,35-43H,33-34H2,1-12H3
• InChIKey: FBIGXXBDOZSOBA-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

The IUPAC name of 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene (CID 168776106) is 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene.

What is the SMILES notation for 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

The canonical SMILES for 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene is CC(C)(C)c1cc(N2c3cc4c(Cc5ccccc5)c5ccccc5c(Cc5ccccc5)c4cc3B3c4c2cc2ccccc2c4-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

The InChIKey is FBIGXXBDOZSOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69BN2/c1-69(2,3)47-31-32-63-59(39-47)60-40-50(72(10,11)12)41-61-66-52-28-20-19-27-46(52)35-65-67(66)73(75(63)68(60)61)62-42-57-55(33-44-23-15-13-16-24-44)53-29-21-22-30-54(53)56(34-45-25-17-14-18-26-45)58(57)43-64(62)74(65)51-37-48(70(4,5)6)36-49(38-51)71(7,8)9/h13-32,35-43H,33-34H2,1-12H3.

What are the key properties of 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene has a molecular weight of 973.17 g/mol, XLogP of 18.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 27,34-dibenzyl-6,11-ditert-butyl-23-(3,5-ditert-butylphenyl)-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene is sourced from PubChem (CID 168776106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).